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ENAMINE-ZINC02625053

 MMsINC code: MMs01258108
Type: Neutral
Formula: C20H18N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChI:   InChI=1/C20H18N4O4S2/c25-18-2-1-12-24(18)16-7-3-14(4-8-16)19(26)22-15-5-9-17(10-6-15)30(27,28)23-20-21-11-13-29-20/h3-11,13H,1-2,12H2,(H,21,23)(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.52 g/mol  logS: -4.81671  SlogP: 3.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237597  Sterimol/B1: 3.11255  Sterimol/B2: 3.34055  Sterimol/B3: 3.40831
  Sterimol/B4: 7.19462  Sterimol/L: 20.2512 
 
 Surface and Volume Properties
  Accessible surface: 667.255  Positive charged surface: 373.914  Negative charged surface: 293.342  Volume: 376.375
  Hydrophobic surface: 481.935  Hydrophilic surface: 185.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.